1-butoxybutane;methanol

C9H22O2 — CID 19987257

IUPAC1-butoxybutane;methanol
SMILESCCCCOCCCC.CO
InChIInChI=1S/C8H18O.CH4O/c1-3-5-7-9-8-6-4-2;1-2/h3-8H2,1-2H3;2H,1H3
InChIKeyJHWHYRJNWYTWLZ-UHFFFAOYSA-N
MW162.27 g/mol
LogP2.21
Rot. Bonds6

About 1-butoxybutane;methanol

1-butoxybutane;methanol (PubChem CID 19987257) has the molecular formula C9H22O2 and a molecular weight of 162.27 g/mol. Its IUPAC name is 1-butoxybutane;methanol.

Molecular Properties

Compound Name1-butoxybutane;methanol
PubChem CID19987257
Molecular FormulaC9H22O2
Molecular Weight162.27 g/mol
Exact Mass162.16
IUPAC Name1-butoxybutane;methanol
SMILESCCCCOCCCC.CO
InChIInChI=1S/C8H18O.CH4O/c1-3-5-7-9-8-6-4-2;1-2/h3-8H2,1-2H3;2H,1H3
InChIKeyJHWHYRJNWYTWLZ-UHFFFAOYSA-N
XLogP2.21
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.27
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butoxybutane;methanol?
The IUPAC name of 1-butoxybutane;methanol (CID 19987257) is 1-butoxybutane;methanol.
What is the SMILES notation for 1-butoxybutane;methanol?
The canonical SMILES for 1-butoxybutane;methanol is CCCCOCCCC.CO.
What is the InChIKey of 1-butoxybutane;methanol?
The InChIKey is JHWHYRJNWYTWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.CH4O/c1-3-5-7-9-8-6-4-2;1-2/h3-8H2,1-2H3;2H,1H3.
What are the key properties of 1-butoxybutane;methanol?
1-butoxybutane;methanol has a molecular weight of 162.27 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxybutane;methanol is sourced from PubChem (CID 19987257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).